ChemSpider 2D Image | 4-(4-Fluorophenyl)-6-(trifluoromethyl)-2-pyrimidinamine | C11H7F4N3

4-(4-Fluorophenyl)-6-(trifluoromethyl)-2-pyrimidinamine

  • Molecular FormulaC11H7F4N3
  • Average mass257.187 Da
  • Monoisotopic mass257.057617 Da
  • ChemSpider ID3660379

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Pyrimidinamine, 4-(4-fluorophenyl)-6-(trifluoromethyl)- [ACD/Index Name]
4-(4-Fluorophenyl)-6-(trifluoromethyl)-2-pyrimidinamine [ACD/IUPAC Name]
4-(4-Fluorophényl)-6-(trifluorométhyl)-2-pyrimidinamine [French] [ACD/IUPAC Name]
4-(4-Fluorphenyl)-6-(trifluormethyl)-2-pyrimidinamin [German] [ACD/IUPAC Name]
152491-80-0 [RN]
4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-amine
4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidine-2-ylamine
4-(4-Fluoro-phenyl)-6-trifluoromethyl-pyrimidin-2-ylamine
4-(TRIFLUOROMETHYL)-6-(4-FLUOROPHENYL)PYRIMIDIN-2-AMINE
MFCD05025648 [MDL number]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv3_008212 [DBID]
EU-0090528 [DBID]
MLS000520036 [DBID]
SMR000130451 [DBID]
ZERO/005640 [DBID]
ZINC02498207 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 393.8±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 192.0±30.7 °C
Index of Refraction: 1.533
Molar Refractivity: 56.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 103.93
ACD/KOC (pH 5.5): 966.47
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 103.93
ACD/KOC (pH 7.4): 966.48
Polar Surface Area: 52 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 181.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000244 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  86.41
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.044 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.097E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -3.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9391
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5760  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1074  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1001
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0811
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0325 Pa (0.000244 mm Hg)
  Log Koa (Koawin est  ): 6.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.22E-005 
       Octanol/air (Koa) model:  1.36E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00332 
       Mackay model           :  0.00732 
       Octanol/air (Koa) model:  0.000109 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2044 E-12 cm3/molecule-sec
      Half-Life =     2.544 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.528 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00532 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2119
      Log Koc:  3.326 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.462 (BCF = 28.94)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      331.1  hours   (13.8 days)
    Half-Life from Model Lake :       3746  hours   (156.1 days)

 Removal In Wastewater Treatment:
    Total removal:               4.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.512           61.1         1000       
   Water     11.9            4.32e+003    1000       
   Soil      87.4            8.64e+003    1000       
   Sediment  0.211           3.89e+004    0          
     Persistence Time: 3.15e+003 hr

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